3-hydroxy-3-methyl-5-phosphonooxypentanoic acid

C6H13O7P — CID 476

IUPAC3-hydroxy-3-methyl-5-phosphonooxypentanoic acid
SMILESCC(O)(CCOP(=O)(O)O)CC(=O)O
InChIInChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)
InChIKeyOKZYCXHTTZZYSK-UHFFFAOYSA-N
MW228.14 g/mol
LogP-0.29
Rot. Bonds6

About 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid

3-hydroxy-3-methyl-5-phosphonooxypentanoic acid (PubChem CID 476) has the molecular formula C6H13O7P and a molecular weight of 228.14 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-5-phosphonooxypentanoic acid
PubChem CID476
Molecular FormulaC6H13O7P
Molecular Weight228.14 g/mol
Exact Mass228.04
IUPAC Name3-hydroxy-3-methyl-5-phosphonooxypentanoic acid
SMILESCC(O)(CCOP(=O)(O)O)CC(=O)O
InChIInChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)
InChIKeyOKZYCXHTTZZYSK-UHFFFAOYSA-N
XLogP-0.29
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Mevalonic Acid
CID 449
(R)-(-)-Mevalonic acid
CID 439230
(R)-5-Diphosphomevalonate
CID 439418
(3S)-3-hydroxy-5-{[hydroxy(phosphonooxy)phosphoryl]oxy}-3-methylpentanoic acid
CID 22833574
(R)-5-diphosphonatomevalonate(4-)
CID 24916915
(3R)-3-hydroxy-3-methyl-5-(phosphonooxy)pentanoic acid
CID 439400
(R)-mevalonate
CID 5288798
6-Fluoromevalonate pyrophosphate
CID 44306087
(RS)-5-diphosphomevalonate
CID 516
(R)-5-phosphonatomevalonate(3-)
CID 25244548
Mevalonate
CID 4478250
(R)-Mevalonate 3-phosphate
CID 86287502

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid (CID 476) is 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid is CC(O)(CCOP(=O)(O)O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid?
The InChIKey is OKZYCXHTTZZYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12).
What are the key properties of 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid?
3-hydroxy-3-methyl-5-phosphonooxypentanoic acid has a molecular weight of 228.14 g/mol, XLogP of -0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-5-phosphonooxypentanoic acid is sourced from PubChem (CID 476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).